3-amino-6-methoxypyrazine-2-carboxylic acid

• ChemBase ID: 802274
• Molecular Formular: C6H7N3O3
• Molecular Mass: 169.13808
• Monoisotopic Mass: 169.0487411
• SMILES: c1(c(nc(cn1)OC)C(=O)O)N
• Canonical SMILES: COc1cnc(c(n1)C(=O)O)N
• InChI: InChI=1S/C6H7N3O3/c1-12-3-2-8-5(7)4(9-3)6(10)11/h2H,1H3,(H2,7,8)(H,10,11)
• InChIKey: PFNOLVBWVBBRMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-6-methoxypyrazine-2-carboxylic acid
• IUPAC Traditional name: 3-amino-6-methoxypyrazine-2-carboxylic acid
• Synonyms: 3-AMINO-6-METHOXYPYRAZINE-2-CARBOXYLIC ACID

Database IDs

• CAS Number: 16312-52-0

CALCULATED PROPERTIES

• Acid pKa: 3.8853467
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.186479
• LogD (pH = 7.4): -2.787607
• Log P: 0.43365204
• Molar Refractivity: 40.419 cm^3
• Polarizability: 14.715943 Å^3
• Polar Surface Area: 98.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%